Theoretical Prediction of Materials to Preserve High Spin Polarization against Chemical Disorder

Abstract

Materials with high spin polarization at the Fermi energy (EF) are searched by the systematic band calculation for Heusler alloys X2YZ. It is shown that materials with high density-of-state (DOS) for the majority-spin state at the EF tend to maintain high spin polarization against chemical disorder. Such materials are predicted, using the characteristics of DOS of Heusler alloys. As a candidates, X2(CrxMn1−x)Z will be proposed, where X is combination between transition elements including at least one of Fe, Ru and Os, and Z is combination among IIIb, IVb and Vb elements.